1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea

C6H14N4S2 — CID 23460796

IUPAC1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea
SMILESCNC(=S)NNC(=S)NC(C)C
InChIInChI=1S/C6H14N4S2/c1-4(2)8-6(12)10-9-5(11)7-3/h4H,1-3H3,(H2,7,9,11)(H2,8,10,12)
InChIKeyFIACHMBKUQMTRQ-UHFFFAOYSA-N
MW206.34 g/mol
LogP-0.13
Rot. Bonds1

About 1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea

1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea (PubChem CID 23460796) has the molecular formula C6H14N4S2 and a molecular weight of 206.34 g/mol. Its IUPAC name is 1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea
PubChem CID23460796
Molecular FormulaC6H14N4S2
Molecular Weight206.34 g/mol
Exact Mass206.07
IUPAC Name1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea
SMILESCNC(=S)NNC(=S)NC(C)C
InChIInChI=1S/C6H14N4S2/c1-4(2)8-6(12)10-9-5(11)7-3/h4H,1-3H3,(H2,7,9,11)(H2,8,10,12)
InChIKeyFIACHMBKUQMTRQ-UHFFFAOYSA-N
XLogP-0.13
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.34
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea?
The IUPAC name of 1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea (CID 23460796) is 1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea?
The canonical SMILES for 1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea is CNC(=S)NNC(=S)NC(C)C.
What is the InChIKey of 1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea?
The InChIKey is FIACHMBKUQMTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4S2/c1-4(2)8-6(12)10-9-5(11)7-3/h4H,1-3H3,(H2,7,9,11)(H2,8,10,12).
What are the key properties of 1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea?
1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea has a molecular weight of 206.34 g/mol, XLogP of -0.13, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(propan-2-ylcarbamothioylamino)thiourea is sourced from PubChem (CID 23460796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).